2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one

C12H18O5 — CID 70834032

IUPAC2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one
SMILESCC(O)C(=O)[C@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C12H18O5/c1-5(13)9(14)12-4-6(12)7-8(10(12)15)17-11(2,3)16-7/h5-8,10,13,15H,4H2,1-3H3/t5?,6-,7+,8+,10+,12+/m1/s1
InChIKeyDPBLUJBEWNZMIM-KOUFTNKGSA-N
MW242.27 g/mol
LogP-0.16
Rot. Bonds2

About 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one

2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one (PubChem CID 70834032) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one
PubChem CID70834032
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one
SMILESCC(O)C(=O)[C@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C12H18O5/c1-5(13)9(14)12-4-6(12)7-8(10(12)15)17-11(2,3)16-7/h5-8,10,13,15H,4H2,1-3H3/t5?,6-,7+,8+,10+,12+/m1/s1
InChIKeyDPBLUJBEWNZMIM-KOUFTNKGSA-N
XLogP-0.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one?
The IUPAC name of 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one (CID 70834032) is 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one.
What is the SMILES notation for 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one?
The canonical SMILES for 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one is CC(O)C(=O)[C@]12C[C@@H]1[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2O.
What is the InChIKey of 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one?
The InChIKey is DPBLUJBEWNZMIM-KOUFTNKGSA-N. The full InChI is InChI=1S/C12H18O5/c1-5(13)9(14)12-4-6(12)7-8(10(12)15)17-11(2,3)16-7/h5-8,10,13,15H,4H2,1-3H3/t5?,6-,7+,8+,10+,12+/m1/s1.
What are the key properties of 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one?
2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one has a molecular weight of 242.27 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(1S,2S,4R,5R,6R)-5-hydroxy-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-4-yl]propan-1-one is sourced from PubChem (CID 70834032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).